Tuning of the Cross-Glaser Products mediated by Substrate-Catalyst’s Polymeric Backbone Interactions
Obtaining the hetero-selective product is the most challenging task in cross-Glaser reactions. So far this has been achieved mainly through the inherent reactivity of the substrates guided by metal catalyst. Here we report a novel catalyst based on copper-oxide (CuI/IIO) nanoparticles with varying cellulose-polymeric backbone. The designed catalyst not only provides high hetero-selectivity but also allows tuning the homo/hetero products by modifying the catalyst cellulose-polymeric backbone either through chemical modification and/or by tweaking the catalyst-reactant interactions. The atomistic details of the hetero-selectivity is explored based on the ab initio Born-Oppenheimer molecular dynamics simulations.